Table 1.

The Glide Energies (kcal/mol) and structures of the top compounds are provided, as well as details about the inter-atomic contacts formed. Refined selection of potential lead compounds.

Compounds and Glide Energies	Structures	Inter-atomic contacts
α-ketoamide 13b: −60.3 kcal/mol		•H-bonds: K157, L162 and E167
GRL-0617: −38.2 kcal/mol		•H-bonds: Y264 and Q269 •π-π interaction: Y264
(−)-Epigallocatechin gallate: −56.4 kcal/mol		•H-bonds: Y273, E161, D164 and E167
Cyanidin-3-O-glucoside: −59.2 kcal/mol		•H-bonds: T301, Y273, G271, Q269, G163 and E167
Rutin: −59.9 kcal/mol		•H-bonds: G271, Y268, Y264, G163, E161, D164 and T301 •π-π cations: K157
Cefotaxime: −41.6 kcal/mol		•H-bonds: G271, L162 and K157 •π-π interaction: Y264 •Salt bridge: K157
Amikacin: −50.1 kcal/mol		•H-bonds: K157, E161, Y264, G163, Q269, D164, E167 and Y273 •Salt bridges: E161, E167 and D164
Doripenem: −44.9 kcal/mol		•H-bonds: Q269 and D164 •π-π cation: Y264 •Salt bridge: D164
Saquinavir: −47.2 kcal/mol		•H-bonds: E167 and K157 •π-π cation: K157 •π-π interaction: Y264
SRT1720: −44.3 kcal/mol		•H-bonds: Y264 •Salt bridge: E167
Hypericin: −38.0 kcal/mol		•H-bonds: L162, G163, Y264 and E167 •π−π cation: R166
Hypericin isomer: −38.0 kcal/mol		•H-bonds: G163 and Y273 •π−π interaction: Y268